data_15075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Merozoite surface protein 2 (MSP2) of Plasmodium falciparum: expression, structure and amyloid formation of the conserved N-terminal domain ; _BMRB_accession_number 15075 _BMRB_flat_file_name bmr15075.str _Entry_type original _Submission_date 2006-12-12 _Accession_date 2006-12-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Low Andrew . . 2 Chandrashekaran Indu R. . 3 Adda Christopher . . 4 Yao Shenggan . . 5 Sabo Jennifer . . 6 Zhang Xuecheng . . 7 Soetopo Alfreda . . 8 Anders Robin F. . 9 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "15N chemical shifts" 30 "coupling constants" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-17 original author . stop_ _Original_release_date 2007-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Merozoite surface protein 2 of Plasmodium falciparum: expression, structure, dynamics, and fibril formation of the conserved N-terminal domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17516503 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Low Andrew . . 2 Chandrashekaran Indu R. . 3 Adda Christopher . . 4 Yao Shenggan . . 5 Sabo Jennifer . . 6 Zhang Xuecheng . . 7 Soetopo Alfreda . . 8 Anders Robin F. . 9 Norton Raymond S. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 87 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12 _Page_last 22 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 1-25MSP2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 1-25MSP2 $1-25MSP2 stop_ _System_molecular_weight 3228 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_1-25MSP2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1-25MSP2 _Molecular_mass 3228 _Mol_thiol_state 'not present' loop_ _Biological_function 'Merozoite surface protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GSMIKNESKYSNTFINNAYN MSIRRSMA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 MET 4 1 ILE 5 2 LYS 6 3 ASN 7 4 GLU 8 5 SER 9 6 LYS 10 7 TYR 11 8 SER 12 9 ASN 13 10 THR 14 11 PHE 15 12 ILE 16 13 ASN 17 14 ASN 18 15 ALA 19 16 TYR 20 17 ASN 21 18 MET 22 19 SER 23 20 ILE 24 21 ARG 25 22 ARG 26 23 SER 27 24 MET 28 25 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15590 MSP2 92.86 222 100.00 100.00 1.70e-08 BMRB 25202 entity 71.43 20 100.00 100.00 1.87e-03 PDB 2MU8 "Distorting Malaria Peptide Backbone Structure To Enable Fitting Into Mhc Class Ii Molecules Renders Modified Peptides Immunogen" 71.43 20 100.00 100.00 1.87e-03 EMBL CAA37829 "merozoite surface antigen 2 [Plasmodium falciparum]" 85.71 287 100.00 100.00 2.67e-06 EMBL CAA37830 "merozoite surface antigen 2 [Plasmodium falciparum]" 85.71 302 100.00 100.00 3.13e-06 EMBL CAA53701 "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" 89.29 278 100.00 100.00 6.53e-07 EMBL CAA53946 "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" 89.29 256 100.00 100.00 6.22e-07 EMBL CAA60699 "Merozoite surface antigen 2 [Plasmodium falciparum]" 89.29 264 100.00 100.00 7.90e-07 GB AAA19735 "merozoite surface antigen-2, partial [Plasmodium falciparum]" 89.29 264 100.00 100.00 4.31e-07 GB AAA19737 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 85.71 293 100.00 100.00 6.09e-07 GB AAA19738 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 89.29 248 100.00 100.00 2.08e-07 GB AAA19739 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 85.71 223 100.00 100.00 4.26e-07 GB AAA19740 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 85.71 291 100.00 100.00 1.49e-06 PIR B45632 "merozoite surface antigen 2 - malaria parasite (Plasmodium falciparum) [Plasmodium falciparum]" 85.71 286 100.00 100.00 2.68e-06 PIR C39112 "merozoite 45K surface antigen precursor - malaria parasite (Plasmodium falciparum) (isolate K1) [Plasmodium falciparum]" 89.29 280 100.00 100.00 6.64e-07 PRF 2023165A "surface antigen [Plasmodium falciparum]" 89.29 278 100.00 100.00 6.53e-07 PRF 2023165B "surface antigen [Plasmodium falciparum]" 89.29 256 100.00 100.00 6.22e-07 REF XP_001349578 "merozoite surface protein 2 precursor [Plasmodium falciparum 3D7]" 89.29 272 100.00 100.00 5.66e-07 SP P19260 "RecName: Full=Merozoite surface antigen 2, allelic form 2; Short=MSA-2; AltName: Full=Membrane protein PF7; Flags: Precursor [P" 85.71 287 100.00 100.00 2.67e-06 SP P19599 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=AG513; AltName: Full=Merozoite 45 kDa surface antigen; Fl" 89.29 264 100.00 100.00 7.35e-07 SP P50496 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum 311]" 85.71 286 100.00 100.00 2.63e-06 SP P50497 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum KF1916]" 89.29 274 100.00 100.00 5.36e-07 SP P50498 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=45 kDa merozoite surface antigen; Flags: Precursor" 89.29 272 100.00 100.00 5.66e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $1-25MSP2 'Escherichia coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $1-25MSP2 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $1-25MSP2 1.2 mM [U-15N] D2O 5 % . 'Acetic Acid' 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'Data collection' 'Data processing' stop_ _Details 'Data collection and processing' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'Peak assignments' stop_ _Details 'Peak assignments' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 0.002 mM pH 3.4 0.1 pH pressure 1 . atm temperature 278 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 1-25MSP2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.86 0.02 1 2 1 1 GLY HA3 H 3.86 0.02 1 3 2 2 SER H H 8.76 0.02 1 4 2 2 SER HA H 4.51 0.02 1 5 2 2 SER HB2 H 3.89 0.02 1 6 2 2 SER N N 115.70 0.5 1 7 3 3 MET H H 8.73 0.02 1 8 3 3 MET HA H 4.52 0.02 1 9 3 3 MET HB2 H 2.07 0.02 2 10 3 3 MET HG2 H 2.60 0.02 2 11 3 3 MET HG3 H 2.53 0.02 2 12 3 3 MET HE H 2.02 0.02 1 13 3 3 MET N N 123.30 0.5 1 14 4 4 ILE H H 8.36 0.02 1 15 4 4 ILE HA H 4.11 0.02 1 16 4 4 ILE HB H 1.82 0.02 1 17 4 4 ILE HG12 H 1.48 0.02 2 18 4 4 ILE HG13 H 1.18 0.02 2 19 4 4 ILE HG2 H 0.89 0.02 1 20 4 4 ILE N N 123.80 0.5 1 21 5 5 LYS H H 8.58 0.02 1 22 5 5 LYS HA H 4.29 0.02 1 23 5 5 LYS HB2 H 1.75 0.02 2 24 5 5 LYS HB3 H 1.80 0.02 2 25 5 5 LYS HG2 H 1.44 0.02 2 26 5 5 LYS HG3 H 1.37 0.02 2 27 5 5 LYS HD2 H 1.67 0.02 2 28 5 5 LYS HZ H 7.59 0.02 1 29 5 5 LYS N N 126.80 0.5 1 30 6 6 ASN H H 8.64 0.02 1 31 6 6 ASN HA H 4.67 0.02 1 32 6 6 ASN HB2 H 2.84 0.02 2 33 6 6 ASN HB3 H 2.76 0.02 2 34 6 6 ASN HD21 H 7.73 0.02 2 35 6 6 ASN HD22 H 7.00 0.02 2 36 6 6 ASN N N 120.90 0.5 1 37 7 7 GLU H H 8.55 0.02 1 38 7 7 GLU HA H 4.39 0.02 1 39 7 7 GLU HB2 H 1.94 0.02 2 40 7 7 GLU HG2 H 2.43 0.02 2 41 7 7 GLU HG3 H 2.14 0.02 2 42 7 7 GLU N N 121.90 0.02 1 43 8 8 SER H H 8.50 0.02 1 44 8 8 SER HA H 4.39 0.02 1 45 8 8 SER HB2 H 3.87 0.02 1 46 8 8 SER HB3 H 3.84 0.02 1 47 8 8 SER N N 117.60 0.5 1 48 9 9 LYS H H 8.41 0.02 1 49 9 9 LYS HA H 4.19 0.02 1 50 9 9 LYS HB2 H 1.62 0.02 2 51 9 9 LYS HG2 H 1.18 0.02 2 52 9 9 LYS HZ H 7.56 0.02 1 53 9 9 LYS NZ N 132.80 0.5 1 54 9 9 LYS N N 123.30 0.5 1 55 10 10 TYR H H 8.21 0.02 1 56 10 10 TYR HA H 4.61 0.02 1 57 10 10 TYR HB2 H 3.11 0.02 2 58 10 10 TYR HB3 H 2.89 0.02 2 59 10 10 TYR HD1 H 7.09 0.02 3 60 10 10 TYR HE1 H 6.81 0.02 3 61 10 10 TYR N N 120.60 0.5 1 62 11 11 SER H H 8.20 0.02 1 63 11 11 SER HA H 4.40 0.02 1 64 11 11 SER HB2 H 3.87 0.02 1 65 11 11 SER HB3 H 3.82 0.02 1 66 11 11 SER N N 117.60 0.5 1 67 12 12 ASN H H 8.58 0.02 1 68 12 12 ASN HA H 4.73 0.02 1 69 12 12 ASN HB2 H 2.81 0.02 2 70 12 12 ASN HD21 H 7.71 0.02 2 71 12 12 ASN HD22 H 7.02 0.02 2 72 12 12 ASN N N 121.40 0.5 1 73 13 13 THR H H 8.14 0.02 1 74 13 13 THR HA H 4.23 0.02 1 75 13 13 THR HB H 4.15 0.02 1 76 13 13 THR HG2 H 1.14 0.02 1 77 13 13 THR N N 114.40 0.5 1 78 14 14 PHE H H 8.27 0.02 1 79 14 14 PHE HA H 4.57 0.02 1 80 14 14 PHE HB2 H 3.12 0.02 2 81 14 14 PHE HB3 H 3.06 0.02 2 82 14 14 PHE HD1 H 7.20 0.02 3 83 14 14 PHE HE1 H 7.30 0.02 1 84 14 14 PHE N N 123.10 0.5 1 85 15 15 ILE H H 8.10 0.02 1 86 15 15 ILE HA H 4.03 0.02 1 87 15 15 ILE HB H 1.77 0.02 1 88 15 15 ILE HG12 H 1.46 0.02 2 89 15 15 ILE HG13 H 1.14 0.02 2 90 15 15 ILE HG2 H 0.85 0.02 1 91 15 15 ILE N N 123.20 0.5 1 92 16 16 ASN H H 8.49 0.02 1 93 16 16 ASN HA H 4.64 0.02 1 94 16 16 ASN HB2 H 2.86 0.02 2 95 16 16 ASN HB3 H 2.74 0.02 2 96 16 16 ASN HD21 H 7.72 0.02 2 97 16 16 ASN HD22 H 7.03 0.02 2 98 16 16 ASN ND2 N 112.80 0.5 1 99 16 16 ASN N N 122.80 0.5 1 100 17 17 ASN H H 8.44 0.02 1 101 17 17 ASN HA H 4.62 0.02 1 102 17 17 ASN HB2 H 2.80 0.02 2 103 17 17 ASN HD21 H 7.70 0.02 2 104 17 17 ASN HD22 H 6.99 0.02 2 105 17 17 ASN ND2 N 113.00 0.5 1 106 17 17 ASN N N 120.38 0.5 1 107 18 18 ALA H H 8.30 0.02 1 108 18 18 ALA HA H 4.17 0.02 1 109 18 18 ALA HB H 1.31 0.02 1 110 18 18 ALA N N 123.50 0.5 1 111 19 19 TYR H H 8.19 0.02 1 112 19 19 TYR HA H 4.41 0.02 1 113 19 19 TYR HB2 H 3.02 0.02 2 114 19 19 TYR HD1 H 7.10 0.02 3 115 19 19 TYR HE1 H 6.81 0.02 3 116 19 19 TYR N N 119.30 0.5 1 117 20 20 ASN H H 8.31 0.02 1 118 20 20 ASN HA H 4.54 0.02 1 119 20 20 ASN HB2 H 2.80 0.02 2 120 20 20 ASN HB3 H 2.76 0.02 2 121 20 20 ASN HD21 H 7.74 0.02 2 122 20 20 ASN HD22 H 7.00 0.02 2 123 20 20 ASN N N 120.10 0.5 1 124 21 21 MET H H 8.32 0.02 1 125 21 21 MET HA H 4.41 0.02 1 126 21 21 MET HB2 H 2.13 0.02 2 127 21 21 MET HG2 H 2.63 0.02 2 128 21 21 MET HG3 H 2.55 0.02 2 129 21 21 MET HE H 2.04 0.02 1 130 21 21 MET N N 120.30 0.5 1 131 22 22 SER H H 8.25 0.02 1 132 22 22 SER HA H 4.38 0.02 1 133 22 22 SER HB2 H 3.90 0.02 1 134 22 22 SER N N 116.60 0.5 1 135 23 23 ILE H H 7.89 0.02 1 136 23 23 ILE HA H 4.14 0.02 1 137 23 23 ILE HB H 1.87 0.02 1 138 23 23 ILE HG12 H 1.40 0.02 2 139 23 23 ILE HG13 H 1.14 0.02 2 140 23 23 ILE HG2 H 0.85 0.02 1 141 23 23 ILE N N 121.80 0.5 1 142 24 24 ARG H H 8.30 0.02 1 143 24 24 ARG HA H 4.29 0.02 1 144 24 24 ARG HB2 H 1.85 0.02 2 145 24 24 ARG HB3 H 1.78 0.02 2 146 24 24 ARG HG2 H 1.67 0.02 2 147 24 24 ARG HG3 H 1.59 0.02 2 148 24 24 ARG HD2 H 3.02 0.02 2 149 24 24 ARG HE H 7.22 0.02 1 150 24 24 ARG N N 125.00 0.5 1 151 25 25 ARG H H 8.45 0.02 1 152 25 25 ARG HA H 4.34 0.02 1 153 25 25 ARG HB2 H 1.85 0.02 2 154 25 25 ARG HB3 H 1.77 0.02 2 155 25 25 ARG HG2 H 1.65 0.02 2 156 25 25 ARG HG3 H 1.64 0.02 2 157 25 25 ARG HD2 H 3.18 0.02 2 158 25 25 ARG HE H 7.22 0.02 1 159 25 25 ARG N N 123.10 0.5 1 160 26 26 SER H H 8.44 0.02 1 161 26 26 SER HA H 4.43 0.02 1 162 26 26 SER HB2 H 3.88 0.02 1 163 26 26 SER N N 117.30 0.5 1 164 27 27 MET H H 8.46 0.02 1 165 27 27 MET HA H 4.53 0.02 1 166 27 27 MET HB2 H 2.15 0.02 2 167 27 27 MET HG2 H 2.64 0.02 2 168 27 27 MET HG3 H 2.55 0.02 2 169 27 27 MET HE H 1.99 0.02 1 170 27 27 MET N N 122.90 0.5 1 171 28 28 ALA H H 8.18 0.02 1 172 28 28 ALA HA H 4.19 0.02 1 173 28 28 ALA HB H 1.37 0.02 1 174 28 28 ALA N N 129.10 0.5 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 1-25MSP2 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 SER H 2 SER HA 6.6 . . . 2 3JHNHA 3 MET H 3 MET HA 6.6 . . . 3 3JHNHA 4 ILE H 4 ILE HA 6.8 . . . 4 3JHNHA 6 ASN H 6 ASN HA 6.8 . . . 5 3JHNHA 7 GLU H 7 GLU HA 6.7 . . . 6 3JHNHA 9 LYS H 9 LYS HA 6.0 . . . 7 3JHNHA 13 THR H 13 THR HA 7.3 . . . 8 3JHNHA 14 PHE H 14 PHE HA 6.7 . . . 9 3JHNHA 15 ILE H 15 ILE HA 6.6 . . . 10 3JHNHA 22 SER H 22 SER HA 5.9 . . . 11 3JHNHA 23 ILE H 23 ILE HA 6.5 . . . stop_ save_